3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C15H33IN4O — CID 109381567

IUPAC3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C15H32N4O.HI/c1-6-13(2)18(4)9-8-17-15(16-3)19(5)11-14-7-10-20-12-14;/h13-14H,6-12H2,1-5H3,(H,16,17);1H
InChIKeyVXANKTINIZOCAJ-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.88
Rot. Bonds7

About 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109381567) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109381567
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)N(C)CC1CCOC1.I
InChIInChI=1S/C15H32N4O.HI/c1-6-13(2)18(4)9-8-17-15(16-3)19(5)11-14-7-10-20-12-14;/h13-14H,6-12H2,1-5H3,(H,16,17);1H
InChIKeyVXANKTINIZOCAJ-UHFFFAOYSA-N
XLogP1.88
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109381567) is 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VXANKTINIZOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-6-13(2)18(4)9-8-17-15(16-3)19(5)11-14-7-10-20-12-14;/h13-14H,6-12H2,1-5H3,(H,16,17);1H.
What are the key properties of 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butan-2-yl(methyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109381567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).